openmmforcefields/devtools

Developer Notes / Tools

Assorted "How-To's" for developers

How to contribute changes

• Clone the repository if you have write access to the main repo, fork the repository if you are a collaborator.
• Make a new branch with git checkout -b {your branch name}
• Make changes and test your code
• Push the branch to the repo (either the main or your fork) with git push -u origin {your branch name}
  • Note that origin is the default name assigned to the remote, yours may be different
• Make a PR on GitHub with your changes
• We'll review the changes and get your code into the repo after lively discussion!

Checklist for all Updates

• Update setup.py version number (see specific update type for details)
• Make sure there is an/are issue(s) opened for your specific update
• Create the PR, referencing the issue
• Debug the PR as needed until tests pass
• Tag the final, debugged version as the one in setup.py
  • git tag -a X.Y.Z [latest pushed commit] && git push --follow-tags
• Get the PR merged in

Checklist for Major Revisions (openmm-forcefields X.Y+1.0)

• Make sure all issues related to the milestone will be closed by this commit or moved to future releases
• Update docs/whatsnew.rst
• Update setup.py with version number and ISRELEASED to True
• Do the steps for All Upates
• Create a new release on GitHub, reference the tag and copy the changes in docs/whatsnew.rst
• Update the omnia-md/conda-recipies repo by creating a new PR with updated versions
  • Be sure to pin dependencies to fixed version

Checklist for Minor Revisions (openmm-forcefields X.Y.Z+1)

• Update setup.py with the correct Z version number in X.Y.Z
• In setup.py, set ISRELEASED to False
• Do all the steps for All Updates
  • If this is a critical bugfix (i.e. openmm-forcefields X.Y.0 is broken and/or flat out wrong without the fix):
• Update docs/whatsnew.rst
• Update the released version on the site to this version, adjusting the tag and note that this is a critical bugfix which corrects the X.Y release
• Update the omnia-md/conda-recipies repo to point at the corrected version